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    Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations

    Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations by Jan Janssen, Edgar Makarov, Tilmann Hickel, Alexander V. Shapeev, Jörg Neugebauer

    Published 2024-11-01
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  2. 2
    Boron triggers grain boundary structural transformation in steel

    Boron triggers grain boundary structural transformation in steel by Xuyang Zhou, Sourabh Kumar, Siyuan Zhang, Xinren Chen, Baptiste Gault, Gerhard Dehm, Tilmann Hickel, Dierk Raabe

    Published 2025-07-01
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